1,3-dioxolan-2-one;propyl cyclopropanesulfonate

C9H16O6S — CID 158749910

IUPAC1,3-dioxolan-2-one;propyl cyclopropanesulfonate
SMILESCCCOS(=O)(=O)C1CC1.O=C1OCCO1
InChIInChI=1S/C6H12O3S.C3H4O3/c1-2-5-9-10(7,8)6-3-4-6;4-3-5-1-2-6-3/h6H,2-5H2,1H3;1-2H2
InChIKeyINIPRRMOULZZPH-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.06
Rot. Bonds4

About 1,3-dioxolan-2-one;propyl cyclopropanesulfonate

1,3-dioxolan-2-one;propyl cyclopropanesulfonate (PubChem CID 158749910) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 1,3-dioxolan-2-one;propyl cyclopropanesulfonate.

Molecular Properties

Compound Name1,3-dioxolan-2-one;propyl cyclopropanesulfonate
PubChem CID158749910
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name1,3-dioxolan-2-one;propyl cyclopropanesulfonate
SMILESCCCOS(=O)(=O)C1CC1.O=C1OCCO1
InChIInChI=1S/C6H12O3S.C3H4O3/c1-2-5-9-10(7,8)6-3-4-6;4-3-5-1-2-6-3/h6H,2-5H2,1H3;1-2H2
InChIKeyINIPRRMOULZZPH-UHFFFAOYSA-N
XLogP1.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125670
Ethyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125679
Propyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125680
Butyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125747
(2,2-Dioxooxathiolan-4-yl) propyl carbonate
CID 90002289
Methyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate
CID 90002315
(3-Methyl-2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate
CID 90002432
(2,2-Dioxooxathiolan-4-yl) propan-2-yl carbonate
CID 90002553
(2,2-Dioxooxathiolan-4-yl) ethyl carbonate
CID 90002594
Ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate
CID 90002670
(4-Methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90002891
(3-Methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90003074

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-2-one;propyl cyclopropanesulfonate?
The IUPAC name of 1,3-dioxolan-2-one;propyl cyclopropanesulfonate (CID 158749910) is 1,3-dioxolan-2-one;propyl cyclopropanesulfonate.
What is the SMILES notation for 1,3-dioxolan-2-one;propyl cyclopropanesulfonate?
The canonical SMILES for 1,3-dioxolan-2-one;propyl cyclopropanesulfonate is CCCOS(=O)(=O)C1CC1.O=C1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-one;propyl cyclopropanesulfonate?
The InChIKey is INIPRRMOULZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S.C3H4O3/c1-2-5-9-10(7,8)6-3-4-6;4-3-5-1-2-6-3/h6H,2-5H2,1H3;1-2H2.
What are the key properties of 1,3-dioxolan-2-one;propyl cyclopropanesulfonate?
1,3-dioxolan-2-one;propyl cyclopropanesulfonate has a molecular weight of 252.29 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-one;propyl cyclopropanesulfonate is sourced from PubChem (CID 158749910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).